Adsorption and dissociation of H2O on the Ga-rich GaAs(001)-(4×2) surface: DFT and DFT-D computations with a Ga7As8H11 cluster model

Zhang, Jiansheng; Liu, Hua-Cheng; Shi, Feng; Yu, Feng; Liu, Yang; Xiao, Chen; Lan, Qing

doi:10.1016/j.comptc.2015.04.017

Cited by 5 publications

(2 citation statements)

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“…The surface binding of the class of closed-shell molecules discussed in this work has been frequently named in the literature as a dative bond. ,,,− Throughout this work, we intentionally refrained from using this term, as a dative bond is a type of covalent bond, while our results show that the covalent effect does not, in general, fully capture the nature of the lone-pair–surface bonds.…”

Section: Resultsmentioning

confidence: 95%

Nature of Lone-Pair–Surface Bonds and Their Scaling Relations

et al. 2018

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We investigate the (surface) bonding of a class of industrially and biologically important molecules in which the chemically active orbital is a 2 p electron lone pair located on an N or O atom bound via single bonds to H or alkyl groups. This class includes water, ammonia, alcohols, ethers, and amines. Using extensive density functional theory (DFT) calculations, we discover scaling relations (correlations) among molecular binding energies of different members of this class: the bonding energetics of a single member can be used as a descriptor for other members. We investigate the bonding mechanism for a representative (HO) and find the most important physical surface properties that dictate the strength and nature of the bonding through a combination of covalent and noncovalent electrostatic effects. We describe the importance of surface intrinsic electrostatic, geometric, and mechanical properties in determining the extent of the lone-pair-surface interactions. We study systems including ionic materials in which the surface positive and negative centers create strong local surface electric fields, which polarize the dangling lone pair and lead to a strong "electrostatically driven bond". We emphasize the importance of noncovalent electrostatic effects and discuss why a fully covalent picture, common in the current first-principles literature on surface bonding of these molecules, is not adequate to correctly describe the bonding mechanism and energy trends. By pointing out a completely different mechanism (charge transfer) as the major factor for binding N- and O-containing unsaturated (radical) adsorbates, we explain why their binding energies can be tuned independently from those of the aforementioned species, having potential implications in scaling-driven catalyst discovery.

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Section: Resultsmentioning

confidence: 95%

Nature of Lone-Pair–Surface Bonds and Their Scaling Relations

et al. 2018

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“…For H 2 O adsorption on CaO surface, H 2 O dissociates into surface OH and H atom, and H binds with O on CaO (Zhang et al, 2015;Jiang and Fang, 2016). Fig.…”

Section: Effects Of H2o On So3 Adsorption In An Electrostatic Fieldmentioning

confidence: 99%

An Insight into Electrostatic Field Effects on SO3 Adsorption by CaO with CO2, SO2 and H2O: A DFT Approach

Liu

Deng

Zheng

et al. 2019

Aerosol Air Qual. Res.

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Because of the compulsory installation of electrostatic precipitators in coal-fired power plants, SO 3 and particles in flue gas inevitably pass through areas with electric field and electric charge distributed. CaO is the highest alkaline content in fly ash and has strong interactions with SO 3 . Therefore, it is important to understand the effects of the electric field on the binding energies of SO 3 and CaO. Density functional theory calculations were applied to examine the electrostatic field dependence of SO 3 adsorption on the CaO(100) surface. The energetic, geometric and electronic nature of the modeled systems was analyzed. Trends of the adsorption energy variation in a positive or negative electrostatic field presented great differences. When the electrostatic field was small, it was observed that the required adsorption energy was reduced regardless of the positive or negative electrostatic field. With increased electrostatic field strength, the adsorption energy showed an increasing trend in a positive field, while the adsorption energy decreased in a negative field. The positive field enhanced the charge density changes of the surface O across the Ca around the O CaO , while the negative field enhanced the change of the charge density of the Ca below the O CaO . The SO 4 2--like structure accumulated electrons as a unit and the charge transfer of the SO 4 2increased with the incremental adsorption energy in a linear relationship. On the H pre-adsorbed surface, the total increment was much smaller than in previous cases in a positive field, and the total variation was negligible in a negative field.

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Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations

Aliabad

Chahkandi

2017

Computational and Theoretical Chemistry

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Adsorption and dissociation of H2O on the Ga-rich GaAs(001)-(4×2) surface: DFT and DFT-D computations with a Ga7As8H11 cluster model

Cited by 5 publications

References 54 publications

Nature of Lone-Pair–Surface Bonds and Their Scaling Relations

Nature of Lone-Pair–Surface Bonds and Their Scaling Relations

An Insight into Electrostatic Field Effects on SO3 Adsorption by CaO with CO2, SO2 and H2O: A DFT Approach

Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations

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